USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 195 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD Set 1.1: A 21 SER OG : rot 43:sc= 2.32 USER MOD Set 1.2: A 26 THR OG1 : rot -98:sc= 1.22 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.239 (180deg=-0.239) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.162 USER MOD Single : A 14 ASN :FLIP amide:sc=-0.00808 F(o=-1,f=-0.0081) USER MOD Single : A 15 THR OG1 : rot 65:sc= 1.01 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= 0 F(o=-0.73,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.095 7.284 6.236 1.00 0.00 N ATOM 2 CA GLY A 1 -6.681 7.031 6.393 1.00 0.00 C ATOM 3 C GLY A 1 -5.882 7.548 5.219 1.00 0.00 C ATOM 4 O GLY A 1 -4.647 7.524 5.233 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.608 6.914 7.062 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.327 7.504 7.309 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.514 5.959 6.502 1.00 0.00 H new ATOM 8 N GLY A 2 -6.580 8.037 4.221 1.00 0.00 N ATOM 9 CA GLY A 2 -5.956 8.483 3.014 1.00 0.00 C ATOM 10 C GLY A 2 -5.859 7.329 2.061 1.00 0.00 C ATOM 11 O GLY A 2 -6.723 7.140 1.186 1.00 0.00 O ATOM 0 H GLY A 2 -7.595 8.134 4.230 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.534 9.292 2.568 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.964 8.880 3.227 1.00 0.00 H new ATOM 15 N GLY A 3 -4.852 6.540 2.269 1.00 0.00 N ATOM 16 CA GLY A 3 -4.642 5.354 1.505 1.00 0.00 C ATOM 17 C GLY A 3 -4.754 4.151 2.410 1.00 0.00 C ATOM 18 O GLY A 3 -5.848 3.770 2.811 1.00 0.00 O ATOM 0 H GLY A 3 -4.144 6.705 2.984 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.377 5.290 0.703 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.659 5.380 1.035 1.00 0.00 H new ATOM 22 N CYS A 4 -3.639 3.598 2.769 1.00 0.00 N ATOM 23 CA CYS A 4 -3.575 2.489 3.692 1.00 0.00 C ATOM 24 C CYS A 4 -2.383 2.693 4.593 1.00 0.00 C ATOM 25 O CYS A 4 -1.412 3.324 4.192 1.00 0.00 O ATOM 26 CB CYS A 4 -3.444 1.138 2.956 1.00 0.00 C ATOM 27 SG CYS A 4 -4.916 0.596 2.028 1.00 0.00 S ATOM 0 H CYS A 4 -2.727 3.903 2.428 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.499 2.458 4.269 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.604 1.202 2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.195 0.369 3.688 1.00 0.00 H new ATOM 32 N GLY A 5 -2.441 2.161 5.793 1.00 0.00 N ATOM 33 CA GLY A 5 -1.321 2.281 6.715 1.00 0.00 C ATOM 34 C GLY A 5 -0.341 1.158 6.506 1.00 0.00 C ATOM 35 O GLY A 5 0.607 0.980 7.268 1.00 0.00 O ATOM 0 H GLY A 5 -3.242 1.644 6.156 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.822 3.239 6.567 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.685 2.267 7.742 1.00 0.00 H new ATOM 39 N GLU A 6 -0.564 0.436 5.443 1.00 0.00 N ATOM 40 CA GLU A 6 0.234 -0.685 5.052 1.00 0.00 C ATOM 41 C GLU A 6 1.398 -0.188 4.228 1.00 0.00 C ATOM 42 O GLU A 6 1.314 0.877 3.594 1.00 0.00 O ATOM 43 CB GLU A 6 -0.608 -1.612 4.174 1.00 0.00 C ATOM 44 CG GLU A 6 -1.754 -2.302 4.856 1.00 0.00 C ATOM 45 CD GLU A 6 -1.337 -3.549 5.571 1.00 0.00 C ATOM 46 OE1 GLU A 6 -0.729 -3.465 6.661 1.00 0.00 O ATOM 47 OE2 GLU A 6 -1.614 -4.651 5.048 1.00 0.00 O ATOM 0 H GLU A 6 -1.337 0.622 4.803 1.00 0.00 H new ATOM 0 HA GLU A 6 0.587 -1.215 5.937 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.003 -1.031 3.341 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.048 -2.372 3.749 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.213 -1.616 5.568 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.515 -2.550 4.116 1.00 0.00 H new ATOM 54 N THR A 7 2.449 -0.921 4.226 1.00 0.00 N ATOM 55 CA THR A 7 3.564 -0.646 3.408 1.00 0.00 C ATOM 56 C THR A 7 3.892 -1.902 2.608 1.00 0.00 C ATOM 57 O THR A 7 3.540 -3.009 3.025 1.00 0.00 O ATOM 58 CB THR A 7 4.758 -0.194 4.237 1.00 0.00 C ATOM 59 OG1 THR A 7 4.908 -1.021 5.402 1.00 0.00 O ATOM 60 CG2 THR A 7 4.664 1.270 4.636 1.00 0.00 C ATOM 0 H THR A 7 2.558 -1.750 4.810 1.00 0.00 H new ATOM 0 HA THR A 7 3.327 0.172 2.728 1.00 0.00 H new ATOM 0 HB THR A 7 5.641 -0.302 3.607 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.681 -0.717 5.922 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.539 1.543 5.226 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.622 1.889 3.740 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.763 1.428 5.229 1.00 0.00 H new ATOM 68 N CYS A 8 4.501 -1.748 1.469 1.00 0.00 N ATOM 69 CA CYS A 8 4.769 -2.866 0.610 1.00 0.00 C ATOM 70 C CYS A 8 6.173 -2.825 0.107 1.00 0.00 C ATOM 71 O CYS A 8 6.446 -3.195 -1.029 1.00 0.00 O ATOM 72 CB CYS A 8 3.819 -2.844 -0.547 1.00 0.00 C ATOM 73 SG CYS A 8 3.847 -1.322 -1.549 1.00 0.00 S ATOM 0 H CYS A 8 4.825 -0.850 1.110 1.00 0.00 H new ATOM 0 HA CYS A 8 4.635 -3.784 1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.043 -3.691 -1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.808 -2.991 -0.168 1.00 0.00 H new ATOM 78 N VAL A 9 7.070 -2.459 0.987 1.00 0.00 N ATOM 79 CA VAL A 9 8.505 -2.338 0.679 1.00 0.00 C ATOM 80 C VAL A 9 9.049 -3.671 0.126 1.00 0.00 C ATOM 81 O VAL A 9 9.960 -3.689 -0.704 1.00 0.00 O ATOM 82 CB VAL A 9 9.328 -1.937 1.938 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.769 -1.593 1.573 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.673 -0.787 2.686 1.00 0.00 C ATOM 0 H VAL A 9 6.840 -2.230 1.954 1.00 0.00 H new ATOM 0 HA VAL A 9 8.611 -1.554 -0.071 1.00 0.00 H new ATOM 0 HB VAL A 9 9.346 -2.802 2.602 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.317 -1.317 2.474 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.244 -2.458 1.110 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.778 -0.757 0.873 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.273 -0.532 3.559 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.601 0.080 2.029 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.674 -1.083 3.006 1.00 0.00 H new ATOM 94 N GLY A 10 8.435 -4.761 0.555 1.00 0.00 N ATOM 95 CA GLY A 10 8.821 -6.085 0.122 1.00 0.00 C ATOM 96 C GLY A 10 8.278 -6.454 -1.252 1.00 0.00 C ATOM 97 O GLY A 10 8.770 -7.391 -1.881 1.00 0.00 O ATOM 0 H GLY A 10 7.656 -4.748 1.213 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.909 -6.151 0.104 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.469 -6.815 0.851 1.00 0.00 H new ATOM 101 N GLY A 11 7.275 -5.731 -1.727 1.00 0.00 N ATOM 102 CA GLY A 11 6.738 -6.022 -3.035 1.00 0.00 C ATOM 103 C GLY A 11 5.221 -5.973 -3.120 1.00 0.00 C ATOM 104 O GLY A 11 4.672 -5.627 -4.160 1.00 0.00 O ATOM 0 H GLY A 11 6.829 -4.957 -1.235 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.152 -5.311 -3.750 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.074 -7.013 -3.339 1.00 0.00 H new ATOM 108 N THR A 12 4.529 -6.317 -2.062 1.00 0.00 N ATOM 109 CA THR A 12 3.093 -6.360 -2.082 1.00 0.00 C ATOM 110 C THR A 12 2.620 -6.101 -0.662 1.00 0.00 C ATOM 111 O THR A 12 3.405 -6.237 0.287 1.00 0.00 O ATOM 112 CB THR A 12 2.580 -7.755 -2.575 1.00 0.00 C ATOM 113 OG1 THR A 12 3.280 -8.126 -3.778 1.00 0.00 O ATOM 114 CG2 THR A 12 1.092 -7.725 -2.906 1.00 0.00 C ATOM 0 H THR A 12 4.946 -6.574 -1.167 1.00 0.00 H new ATOM 0 HA THR A 12 2.702 -5.611 -2.770 1.00 0.00 H new ATOM 0 HB THR A 12 2.757 -8.468 -1.770 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.960 -9.000 -4.086 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.775 -8.711 -3.244 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.527 -7.447 -2.016 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.909 -6.995 -3.694 1.00 0.00 H new ATOM 122 N CYS A 13 1.409 -5.691 -0.534 1.00 0.00 N ATOM 123 CA CYS A 13 0.813 -5.386 0.742 1.00 0.00 C ATOM 124 C CYS A 13 0.157 -6.633 1.309 1.00 0.00 C ATOM 125 O CYS A 13 -0.041 -7.621 0.585 1.00 0.00 O ATOM 126 CB CYS A 13 -0.244 -4.308 0.570 1.00 0.00 C ATOM 127 SG CYS A 13 0.326 -2.845 -0.357 1.00 0.00 S ATOM 0 H CYS A 13 0.780 -5.551 -1.325 1.00 0.00 H new ATOM 0 HA CYS A 13 1.589 -5.035 1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.105 -4.737 0.057 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.586 -3.990 1.555 1.00 0.00 H new ATOM 132 N ASN A 14 -0.176 -6.604 2.583 1.00 0.00 N ATOM 133 CA ASN A 14 -0.844 -7.729 3.205 1.00 0.00 C ATOM 134 C ASN A 14 -2.328 -7.636 2.985 1.00 0.00 C ATOM 135 O ASN A 14 -2.972 -8.611 2.581 1.00 0.00 O ATOM 136 CB ASN A 14 -0.525 -7.846 4.699 1.00 0.00 C ATOM 137 CG ASN A 14 0.938 -8.147 4.997 1.00 0.00 C ATOM 138 OD1 ASN A 14 1.593 -8.872 4.126 1.00 0.00 O flip ATOM 139 ND2 ASN A 14 1.471 -7.733 6.036 1.00 0.00 N flip ATOM 0 H ASN A 14 0.004 -5.817 3.206 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.466 -8.635 2.730 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.802 -6.915 5.193 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.143 -8.633 5.132 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.934 -7.170 6.695 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.447 -7.955 6.232 1.00 0.00 H new ATOM 146 N THR A 15 -2.874 -6.476 3.260 1.00 0.00 N ATOM 147 CA THR A 15 -4.273 -6.208 3.017 1.00 0.00 C ATOM 148 C THR A 15 -4.514 -6.122 1.486 1.00 0.00 C ATOM 149 O THR A 15 -3.952 -5.250 0.817 1.00 0.00 O ATOM 150 CB THR A 15 -4.662 -4.886 3.706 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.259 -4.953 5.093 1.00 0.00 O ATOM 152 CG2 THR A 15 -6.166 -4.648 3.634 1.00 0.00 C ATOM 0 H THR A 15 -2.361 -5.690 3.659 1.00 0.00 H new ATOM 0 HA THR A 15 -4.890 -7.009 3.425 1.00 0.00 H new ATOM 0 HB THR A 15 -4.161 -4.064 3.195 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.282 -5.011 5.147 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.410 -3.708 4.129 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.477 -4.600 2.590 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.688 -5.465 4.131 1.00 0.00 H new ATOM 160 N PRO A 16 -5.372 -7.017 0.915 1.00 0.00 N ATOM 161 CA PRO A 16 -5.576 -7.124 -0.555 1.00 0.00 C ATOM 162 C PRO A 16 -6.354 -5.976 -1.157 1.00 0.00 C ATOM 163 O PRO A 16 -6.504 -5.849 -2.379 1.00 0.00 O ATOM 164 CB PRO A 16 -6.311 -8.440 -0.719 1.00 0.00 C ATOM 165 CG PRO A 16 -7.066 -8.605 0.561 1.00 0.00 C ATOM 166 CD PRO A 16 -6.199 -8.010 1.644 1.00 0.00 C ATOM 0 HA PRO A 16 -4.625 -7.084 -1.086 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.983 -8.416 -1.577 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.618 -9.265 -0.881 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.030 -8.098 0.512 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.269 -9.657 0.760 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.797 -7.539 2.424 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.583 -8.768 2.128 1.00 0.00 H new ATOM 174 N GLY A 17 -6.798 -5.156 -0.308 1.00 0.00 N ATOM 175 CA GLY A 17 -7.539 -3.984 -0.686 1.00 0.00 C ATOM 176 C GLY A 17 -6.608 -2.821 -0.894 1.00 0.00 C ATOM 177 O GLY A 17 -7.001 -1.754 -1.401 1.00 0.00 O ATOM 0 H GLY A 17 -6.668 -5.259 0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.098 -4.179 -1.601 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.268 -3.741 0.087 1.00 0.00 H new ATOM 181 N CYS A 18 -5.374 -3.032 -0.536 1.00 0.00 N ATOM 182 CA CYS A 18 -4.388 -2.031 -0.638 1.00 0.00 C ATOM 183 C CYS A 18 -3.420 -2.344 -1.770 1.00 0.00 C ATOM 184 O CYS A 18 -2.862 -3.444 -1.855 1.00 0.00 O ATOM 185 CB CYS A 18 -3.672 -1.863 0.699 1.00 0.00 C ATOM 186 SG CYS A 18 -4.794 -1.436 2.086 1.00 0.00 S ATOM 0 H CYS A 18 -5.035 -3.919 -0.163 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.866 -1.081 -0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.147 -2.788 0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.916 -1.084 0.601 1.00 0.00 H new ATOM 191 N THR A 19 -3.251 -1.382 -2.630 1.00 0.00 N ATOM 192 CA THR A 19 -2.415 -1.482 -3.785 1.00 0.00 C ATOM 193 C THR A 19 -1.025 -1.022 -3.397 1.00 0.00 C ATOM 194 O THR A 19 -0.869 -0.141 -2.528 1.00 0.00 O ATOM 195 CB THR A 19 -2.935 -0.534 -4.859 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.368 -0.649 -4.940 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.334 -0.847 -6.227 1.00 0.00 C ATOM 0 H THR A 19 -3.709 -0.475 -2.541 1.00 0.00 H new ATOM 0 HA THR A 19 -2.406 -2.507 -4.155 1.00 0.00 H new ATOM 0 HB THR A 19 -2.644 0.479 -4.582 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.707 -0.040 -5.629 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.729 -0.150 -6.966 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.249 -0.749 -6.179 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.594 -1.866 -6.514 1.00 0.00 H new ATOM 205 N CYS A 20 -0.040 -1.576 -4.012 1.00 0.00 N ATOM 206 CA CYS A 20 1.291 -1.223 -3.698 1.00 0.00 C ATOM 207 C CYS A 20 1.758 -0.056 -4.535 1.00 0.00 C ATOM 208 O CYS A 20 2.038 -0.190 -5.725 1.00 0.00 O ATOM 209 CB CYS A 20 2.214 -2.396 -3.877 1.00 0.00 C ATOM 210 SG CYS A 20 3.954 -2.041 -3.443 1.00 0.00 S ATOM 0 H CYS A 20 -0.137 -2.282 -4.742 1.00 0.00 H new ATOM 0 HA CYS A 20 1.313 -0.922 -2.651 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.858 -3.223 -3.263 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.169 -2.727 -4.915 1.00 0.00 H new ATOM 215 N SER A 21 1.779 1.079 -3.927 1.00 0.00 N ATOM 216 CA SER A 21 2.335 2.264 -4.488 1.00 0.00 C ATOM 217 C SER A 21 3.659 2.495 -3.769 1.00 0.00 C ATOM 218 O SER A 21 3.822 3.451 -2.991 1.00 0.00 O ATOM 219 CB SER A 21 1.342 3.412 -4.307 1.00 0.00 C ATOM 220 OG SER A 21 0.723 3.337 -3.024 1.00 0.00 O ATOM 0 H SER A 21 1.396 1.214 -2.991 1.00 0.00 H new ATOM 0 HA SER A 21 2.522 2.187 -5.559 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.857 4.367 -4.414 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.582 3.370 -5.087 1.00 0.00 H new ATOM 0 HG SER A 21 1.397 3.116 -2.348 1.00 0.00 H new ATOM 226 N TRP A 22 4.554 1.537 -4.006 1.00 0.00 N ATOM 227 CA TRP A 22 5.815 1.332 -3.336 1.00 0.00 C ATOM 228 C TRP A 22 6.519 2.635 -2.942 1.00 0.00 C ATOM 229 O TRP A 22 6.646 3.572 -3.740 1.00 0.00 O ATOM 230 CB TRP A 22 6.712 0.428 -4.203 1.00 0.00 C ATOM 231 CG TRP A 22 7.945 -0.112 -3.524 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.071 -1.325 -2.925 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.213 0.535 -3.368 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.332 -1.474 -2.411 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.049 -0.348 -2.663 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.717 1.772 -3.751 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.356 -0.028 -2.336 1.00 0.00 C ATOM 238 CZ3 TRP A 22 11.011 2.089 -3.427 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.819 1.194 -2.727 1.00 0.00 C ATOM 0 H TRP A 22 4.393 0.836 -4.729 1.00 0.00 H new ATOM 0 HA TRP A 22 5.609 0.833 -2.389 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.116 -0.413 -4.556 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.021 0.991 -5.084 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.288 -2.066 -2.863 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.677 -2.298 -1.918 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.100 2.472 -4.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 11.984 -0.719 -1.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.411 3.049 -3.719 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.834 1.475 -2.489 1.00 0.00 H new ATOM 250 N PRO A 23 7.012 2.684 -1.715 1.00 0.00 N ATOM 251 CA PRO A 23 6.950 1.558 -0.794 1.00 0.00 C ATOM 252 C PRO A 23 5.703 1.547 0.104 1.00 0.00 C ATOM 253 O PRO A 23 5.611 0.736 1.025 1.00 0.00 O ATOM 254 CB PRO A 23 8.218 1.745 0.055 1.00 0.00 C ATOM 255 CG PRO A 23 8.849 3.015 -0.436 1.00 0.00 C ATOM 256 CD PRO A 23 7.759 3.775 -1.129 1.00 0.00 C ATOM 0 HA PRO A 23 6.890 0.612 -1.331 1.00 0.00 H new ATOM 0 HB2 PRO A 23 7.973 1.813 1.115 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.896 0.900 -0.062 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.261 3.592 0.392 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.672 2.804 -1.118 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.158 4.364 -0.436 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.146 4.464 -1.880 1.00 0.00 H new ATOM 264 N VAL A 24 4.743 2.401 -0.170 1.00 0.00 N ATOM 265 CA VAL A 24 3.580 2.489 0.687 1.00 0.00 C ATOM 266 C VAL A 24 2.328 1.966 -0.002 1.00 0.00 C ATOM 267 O VAL A 24 2.213 2.019 -1.205 1.00 0.00 O ATOM 268 CB VAL A 24 3.342 3.927 1.203 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.499 4.386 2.075 1.00 0.00 C ATOM 270 CG2 VAL A 24 3.133 4.897 0.048 1.00 0.00 C ATOM 0 H VAL A 24 4.742 3.037 -0.968 1.00 0.00 H new ATOM 0 HA VAL A 24 3.789 1.853 1.547 1.00 0.00 H new ATOM 0 HB VAL A 24 2.435 3.916 1.807 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.310 5.400 2.427 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.597 3.718 2.931 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.421 4.370 1.494 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.968 5.900 0.441 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.016 4.898 -0.591 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.265 4.588 -0.534 1.00 0.00 H new ATOM 280 N CYS A 25 1.418 1.439 0.745 1.00 0.00 N ATOM 281 CA CYS A 25 0.220 0.955 0.185 1.00 0.00 C ATOM 282 C CYS A 25 -0.889 2.000 0.191 1.00 0.00 C ATOM 283 O CYS A 25 -1.053 2.759 1.150 1.00 0.00 O ATOM 284 CB CYS A 25 -0.221 -0.208 0.972 1.00 0.00 C ATOM 285 SG CYS A 25 0.969 -1.568 1.058 1.00 0.00 S ATOM 0 H CYS A 25 1.491 1.336 1.757 1.00 0.00 H new ATOM 0 HA CYS A 25 0.416 0.689 -0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.446 0.123 1.986 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.151 -0.585 0.546 1.00 0.00 H new ATOM 290 N THR A 26 -1.638 2.008 -0.862 1.00 0.00 N ATOM 291 CA THR A 26 -2.795 2.849 -1.019 1.00 0.00 C ATOM 292 C THR A 26 -4.017 1.964 -1.170 1.00 0.00 C ATOM 293 O THR A 26 -3.880 0.768 -1.101 1.00 0.00 O ATOM 294 CB THR A 26 -2.627 3.758 -2.227 1.00 0.00 C ATOM 295 OG1 THR A 26 -1.950 3.041 -3.285 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.864 5.015 -1.845 1.00 0.00 C ATOM 0 H THR A 26 -1.461 1.410 -1.669 1.00 0.00 H new ATOM 0 HA THR A 26 -2.916 3.486 -0.143 1.00 0.00 H new ATOM 0 HB THR A 26 -3.610 4.062 -2.586 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.996 3.267 -3.275 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.753 5.654 -2.721 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.412 5.552 -1.071 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.878 4.742 -1.468 1.00 0.00 H new ATOM 304 N ARG A 27 -5.189 2.508 -1.383 1.00 0.00 N ATOM 305 CA ARG A 27 -6.335 1.730 -1.454 1.00 0.00 C ATOM 306 C ARG A 27 -7.016 1.841 -2.784 1.00 0.00 C ATOM 307 O ARG A 27 -6.870 2.834 -3.498 1.00 0.00 O ATOM 308 CB ARG A 27 -7.267 2.025 -0.285 1.00 0.00 C ATOM 309 CG ARG A 27 -7.485 3.489 0.032 1.00 0.00 C ATOM 310 CD ARG A 27 -8.303 4.214 -1.000 1.00 0.00 C ATOM 311 NE ARG A 27 -8.250 5.637 -0.759 1.00 0.00 N ATOM 312 CZ ARG A 27 -8.711 6.581 -1.582 1.00 0.00 C ATOM 313 NH1 ARG A 27 -9.274 6.244 -2.739 1.00 0.00 N ATOM 314 NH2 ARG A 27 -8.597 7.857 -1.245 1.00 0.00 N ATOM 0 H ARG A 27 -5.344 3.508 -1.508 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.033 0.686 -1.367 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.235 1.570 -0.493 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.870 1.536 0.604 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.980 3.573 1.000 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.516 3.980 0.126 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.926 3.991 -1.998 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.336 3.869 -0.966 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.824 5.947 0.114 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.355 5.261 -3.000 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.625 6.968 -3.365 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.159 8.114 -0.360 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.947 8.583 -1.870 1.00 0.00 H new ATOM 328 N ASN A 28 -7.732 0.834 -3.095 1.00 0.00 N ATOM 329 CA ASN A 28 -8.522 0.766 -4.322 1.00 0.00 C ATOM 330 C ASN A 28 -9.853 0.104 -4.043 1.00 0.00 C ATOM 331 O ASN A 28 -9.905 -0.963 -3.423 1.00 0.00 O ATOM 332 CB ASN A 28 -7.787 0.067 -5.514 1.00 0.00 C ATOM 333 CG ASN A 28 -7.494 -1.447 -5.381 1.00 0.00 C ATOM 334 OD1 ASN A 28 -7.174 -1.930 -4.212 1.00 0.00 O flip ATOM 335 ND2 ASN A 28 -7.512 -2.169 -6.368 1.00 0.00 N flip ATOM 0 H ASN A 28 -7.807 0.001 -2.512 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.682 1.795 -4.645 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.385 0.217 -6.413 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.839 0.581 -5.673 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.763 -1.783 -7.278 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.276 -3.157 -6.281 1.00 0.00 H new ATOM 342 N GLY A 29 -10.927 0.769 -4.438 1.00 0.00 N ATOM 343 CA GLY A 29 -12.265 0.264 -4.207 1.00 0.00 C ATOM 344 C GLY A 29 -12.588 0.215 -2.729 1.00 0.00 C ATOM 345 O GLY A 29 -13.276 -0.693 -2.260 1.00 0.00 O ATOM 0 H GLY A 29 -10.894 1.666 -4.923 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.989 0.899 -4.718 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.358 -0.734 -4.635 1.00 0.00 H new ATOM 349 N LEU A 30 -12.067 1.162 -1.991 1.00 0.00 N ATOM 350 CA LEU A 30 -12.255 1.206 -0.561 1.00 0.00 C ATOM 351 C LEU A 30 -12.733 2.564 -0.081 1.00 0.00 C ATOM 352 O LEU A 30 -12.601 3.569 -0.802 1.00 0.00 O ATOM 353 CB LEU A 30 -10.976 0.795 0.167 1.00 0.00 C ATOM 354 CG LEU A 30 -10.675 -0.690 0.196 1.00 0.00 C ATOM 355 CD1 LEU A 30 -9.306 -0.938 0.781 1.00 0.00 C ATOM 356 CD2 LEU A 30 -11.720 -1.442 1.009 1.00 0.00 C ATOM 0 H LEU A 30 -11.501 1.924 -2.363 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.041 0.489 -0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.135 1.307 -0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.036 1.153 1.195 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.700 -1.056 -0.830 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.105 -2.009 0.795 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.554 -0.435 0.173 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.269 -0.549 1.798 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.481 -2.505 1.014 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -11.725 -1.066 2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -12.704 -1.293 0.564 1.00 0.00 H new ATOM 368 N PRO A 31 -13.322 2.601 1.135 1.00 0.00 N ATOM 369 CA PRO A 31 -13.778 3.836 1.768 1.00 0.00 C ATOM 370 C PRO A 31 -12.636 4.793 2.002 1.00 0.00 C ATOM 371 O PRO A 31 -11.477 4.384 2.235 1.00 0.00 O ATOM 372 CB PRO A 31 -14.342 3.381 3.122 1.00 0.00 C ATOM 373 CG PRO A 31 -14.564 1.919 2.999 1.00 0.00 C ATOM 374 CD PRO A 31 -13.597 1.421 1.980 1.00 0.00 C ATOM 0 HA PRO A 31 -14.503 4.360 1.145 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -13.645 3.604 3.930 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -15.273 3.900 3.352 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.407 1.422 3.956 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -15.589 1.708 2.695 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.687 1.044 2.446 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -14.019 0.603 1.396 1.00 0.00 H new ATOM 382 N VAL A 32 -12.936 6.050 1.944 1.00 0.00 N ATOM 383 CA VAL A 32 -11.970 7.038 2.160 1.00 0.00 C ATOM 384 C VAL A 32 -11.755 7.273 3.649 1.00 0.00 C ATOM 385 O VAL A 32 -12.522 7.967 4.320 1.00 0.00 O ATOM 386 CB VAL A 32 -12.311 8.348 1.417 1.00 0.00 C ATOM 387 CG1 VAL A 32 -12.049 8.196 -0.061 1.00 0.00 C ATOM 388 CG2 VAL A 32 -13.765 8.772 1.637 1.00 0.00 C ATOM 0 H VAL A 32 -13.870 6.407 1.743 1.00 0.00 H new ATOM 0 HA VAL A 32 -11.030 6.677 1.742 1.00 0.00 H new ATOM 0 HB VAL A 32 -11.668 9.126 1.828 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -12.294 9.127 -0.572 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -10.997 7.960 -0.222 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -12.666 7.391 -0.459 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -13.960 9.698 1.096 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -14.431 7.991 1.271 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -13.941 8.930 2.701 1.00 0.00 H new ATOM 398 N THR A 33 -10.726 6.665 4.152 1.00 0.00 N ATOM 399 CA THR A 33 -10.347 6.785 5.515 1.00 0.00 C ATOM 400 C THR A 33 -8.871 6.416 5.627 1.00 0.00 C ATOM 401 O THR A 33 -8.430 5.400 5.074 1.00 0.00 O ATOM 402 CB THR A 33 -11.249 5.895 6.448 1.00 0.00 C ATOM 403 OG1 THR A 33 -10.867 6.048 7.818 1.00 0.00 O ATOM 404 CG2 THR A 33 -11.204 4.413 6.062 1.00 0.00 C ATOM 0 H THR A 33 -10.114 6.057 3.607 1.00 0.00 H new ATOM 0 HA THR A 33 -10.494 7.811 5.853 1.00 0.00 H new ATOM 0 HB THR A 33 -12.274 6.242 6.315 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.440 5.488 8.382 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.843 3.842 6.736 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.558 4.293 5.038 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.180 4.048 6.137 1.00 0.00 H new TER 412 THR A 33